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PSF files not working with PDB/XYZ files #4

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anabiman opened this issue Sep 17, 2021 · 1 comment

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anabiman commented Sep 17, 2021

Investigate the underlying problem with this behavior:

>>> parmed.load_file(mm_data.ffs["dialanine.psf"], xyz=mm_data.mols["dialanine.pdb"]) 
... TypeError: parse() got an unexpected keyword argument 'xyz'

Collaborator Author

anabiman commented Sep 17, 2021

The file extension maps might need to be updated to get around this.

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